GENERAL INFO

Title: 000103967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -745.979987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6133 -2.2931 -0.8471 3.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3210 -91.7703 -93.3532 -7.4774 2.8950 -0.4625

JOB |

Energies

Energy Value Units
SCF Done: -745.979989360 Eh
Zero-point correction 0.267406 Eh
Thermal correction to Energy 0.282534 Eh
Thermal correction to Enthalpy 0.283478 Eh
Thermal correction to Gibbs Free Energy 0.223507 Eh
Sum of electronic and zero-point Energies -745.712583 Eh
Sum of electronic and thermal Energies -745.697455 Eh
Sum of electronic and thermal Enthalpies -745.696511 Eh
Sum of electronic and thermal Free Energies -745.756483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5879 -2.3159 -0.8629 3.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9558 -92.0880 -93.3989 -7.2513 2.7427 -0.4360

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